ACCESSION: MSBNK-LCSB-LU029703
RECORD_TITLE: C.I. Solvent Yellow 14; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 297
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10917
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10916
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: C.I. Solvent Yellow 14
CH$NAME: 1-phenyldiazenylnaphthalen-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂N₂O
CH$EXACT_MASS: 248.0950
CH$SMILES: OC1=CC=C2C=CC=CC2=C1N=NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H
CH$LINK: CAS 842-07-9
CH$LINK: CHEBI 30958
CH$LINK: PUBCHEM CID:13297
CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20481333

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.798 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2738498.976563
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-000x-8590000000-cadfe3affc59fbd91a7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0464 C5H6+ 1 66.0464 -0.13
  80.0495 C5H6N+ 1 80.0495 0.6
  92.0495 C6H6N+ 1 92.0495 0.79
  93.0574 C6H7N+ 1 93.0573 0.56
  115.0543 C9H7+ 1 115.0542 0.5
  128.0495 C9H6N+ 1 128.0495 0.19
  146.06 C9H8NO+ 1 146.06 0.04
  156.0444 C10H6NO+ 1 156.0444 0.11
  160.0758 C10H10NO+ 1 160.0757 0.47
  167.0729 C12H9N+ 1 167.073 -0.04
  168.0808 C12H10N+ 1 168.0808 0.07
  170.0599 C11H8NO+ 1 170.06 -0.83
  180.081 C13H10N+ 1 180.0808 1.02
  194.0965 C14H12N+ 1 194.0964 0.13
  204.0809 C15H10N+ 1 204.0808 0.51
  205.0892 C15H11N+ 1 205.0886 2.77
  206.0838 C14H10N2+ 1 206.0838 -0.47
  211.0866 C13H11N2O+ 1 211.0866 0.15
  219.0918 C15H11N2+ 1 219.0917 0.5
  220.0996 C15H12N2+ 1 220.0995 0.31
  221.1075 C15H13N2+ 1 221.1073 0.82
  230.0843 C16H10N2+ 1 230.0838 1.98
  231.0918 C16H11N2+ 1 231.0917 0.61
  232.077 C16H10NO+ 1 232.0757 5.65
  232.0996 C16H12N2+ 1 232.0995 0.3
  233.0835 C16H11NO+ 1 233.0835 -0.11
  234.0789 C15H10N2O+ 1 234.0788 0.71
  247.0865 C16H11N2O+ 1 247.0866 -0.23
  248.0944 C16H12N2O+ 1 248.0944 0.04
  249.1023 C16H13N2O+ 1 249.1022 0.19
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  66.0464 2909.3 3
  80.0495 8270.9 10
  92.0495 28856.9 35
  93.0574 814701.2 999
  115.0543 3992.7 4
  128.0495 206145.8 252
  146.06 39851.7 48
  156.0444 274611.7 336
  160.0758 6972.8 8
  167.0729 3123.7 3
  168.0808 8788.7 10
  170.0599 6822.9 8
  180.081 4556.2 5
  194.0965 3593.9 4
  204.0809 47110.2 57
  205.0892 2537.4 3
  206.0838 8061.9 9
  211.0866 5853.8 7
  219.0918 2678.5 3
  220.0996 8691.8 10
  221.1075 50407.8 61
  230.0843 3124.3 3
  231.0918 122367.1 150
  232.077 69868 85
  232.0996 345971.1 424
  233.0835 34465.7 42
  234.0789 10662.7 13
  247.0865 7114.1 8
  248.0944 42869.5 52
  249.1023 93434.6 114
//